GENERAL INFO

Title: 000004539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 F 1 N 3 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1108.90513586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0290 6.7350 0.1061 9.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1537 -133.0216 -135.4732 3.2218 3.1440 -3.6279

JOB |

Energies

Energy Value Units
SCF Done: -1108.90513433 Eh
Zero-point correction 0.323110 Eh
Thermal correction to Energy 0.343929 Eh
Thermal correction to Enthalpy 0.344873 Eh
Thermal correction to Gibbs Free Energy 0.272736 Eh
Sum of electronic and zero-point Energies -1108.582024 Eh
Sum of electronic and thermal Energies -1108.561206 Eh
Sum of electronic and thermal Enthalpies -1108.560261 Eh
Sum of electronic and thermal Free Energies -1108.632398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0282 6.7263 -0.3764 9.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3674 -133.1816 -135.7552 -3.9112 3.2853 3.3697

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